CID 10930068

(2s)-5,7,3',4'-tetrahydroxyflavanone 7-(6-galloylglucoside)

Structural Information

Molecular Formula
C28H26O15
SMILES
C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C5=CC(=C(C=C5)O)O
InChI
InChI=1S/C28H26O15/c29-13-2-1-10(3-14(13)30)19-8-16(32)22-15(31)6-12(7-20(22)42-19)41-28-26(38)25(37)24(36)21(43-28)9-40-27(39)11-4-17(33)23(35)18(34)5-11/h1-7,19,21,24-26,28-31,33-38H,8-9H2/t19-,21+,24+,25-,26+,28+/m0/s1
InChIKey
SHPCBRSOJXQRDY-RKLFNRSMSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

602.1272 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.134476 233.4
[M+Na]+ 625.116418 238.0
[M-H]- 601.119924 230.3
[M+NH4]+ 620.161023 235.2
[M+K]+ 641.090358 232.4
[M+H-H2O]+ 585.124460 222.9
[M+HCOO]- 647.125401 237.2
[M+CH3COO]- 661.141051 241.3
[M+Na-2H]- 623.101866 255.8
[M]+ 602.12665142 245.6
[M]- 602.12774858 245.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.